2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole

C23H19FN4O2 — CID 58087692

IUPAC2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole
SMILESCOc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H19FN4O2/c1-29-20-10-14(9-15-12-26-23-16(15)5-4-8-25-23)17(24)11-21(20)30-13-22-27-18-6-2-3-7-19(18)28-22/h2-8,10-12H,9,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyAMDGJZSPGPTZOQ-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.76
Rot. Bonds6

About 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole

2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole (PubChem CID 58087692) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole
PubChem CID58087692
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole
SMILESCOc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1
InChIInChI=1S/C23H19FN4O2/c1-29-20-10-14(9-15-12-26-23-16(15)5-4-8-25-23)17(24)11-21(20)30-13-22-27-18-6-2-3-7-19(18)28-22/h2-8,10-12H,9,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyAMDGJZSPGPTZOQ-UHFFFAOYSA-N
XLogP4.76
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3,4-dimethoxyphenyl)-7-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538783
5-[5-(3,4,5-trimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-indole
CID 46236221
2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine
CID 122195227
[2-(1H-Benzoimidazol-4-yloxy)-ethyl]-[3-(5-fluoro-1H-indol-3-yl)-propyl]-amine
CID 9798593
2-(7-(2-Methoxyethoxy)imidazo[1,2-a]pyridin-3-yl)-8-(pyrrolidin-3-ylmethoxy)quinoline
CID 25098432
3-(1H-indol-5-yl)-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179289
N-(2-(1H-imidazol-4-yl)ethyl)-3-(4-(5-fluoro-4-methyl-1H-benzo[d]imidazol-2-yl)-3-methylphenoxy)propan-1-amine
CID 46235428
N-[2-(3,4-dimethoxyphenyl)ethyl]-8-ethoxy-5H-pyrimido[5,4-b]indol-4-amine
CID 2015821
8-(1H-benzimidazol-2-ylmethoxy)quinoline
CID 2231560
(3S)-1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 9802240
N-[(R)-2-(1H-Indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-4-methoxy-benzamidine
CID 10094509
2-[2-(4-methoxy-2-pyridinyl)ethyl]-7-(2-phenylethoxy)-1H-imidazo[4,5-b]pyridine
CID 10172593

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole (CID 58087692) is 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole is COc1cc(Cc2c[nH]c3ncccc23)c(F)cc1OCc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole?
The InChIKey is AMDGJZSPGPTZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-29-20-10-14(9-15-12-26-23-16(15)5-4-8-25-23)17(24)11-21(20)30-13-22-27-18-6-2-3-7-19(18)28-22/h2-8,10-12H,9,13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole?
2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole has a molecular weight of 402.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenoxy]methyl]-1H-benzimidazole is sourced from PubChem (CID 58087692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).